Ligand profile

ZINC2697774

Virtual-screening candidate from ZINC.

Bound to: KP13_31612 — Peptide methionine sulfoxide reductase msrA

Via homolog UniProt P54149 Formula C₂₆H₂₁N₅O₂
Tanimoto 0.77
Mol. weight 435.49 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC2697774
UniProt (similar protein)
P54149
Tanimoto
0.773
Target protein
KP13_31612

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 435.49 Da
LogP (Crippen) 3.50
H-bond donors 0
H-bond acceptors 7
TPSA 71.33 Ų
Rotatable bonds 3
Aromatic rings 4 / 6
Heavy atoms 33
Fraction sp³ C 0.15
Formula C₂₆H₂₁N₅O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 71.3
  • −1 ≤ LogP ≤ 5 3.50
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 435.5
  • LogP ≤ 5 3.50
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 71.3
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C1C(N2CCN(c3ccccc3)CC2)=C(n2nnc3ccccc32)C(=O)c2ccccc21
InChI 
InChI=1S/C26H21N5O2/c32-25-19-10-4-5-11-20(19)26(33)24(31-22-13-7-6-12-21(22)27-28-31)23(25)30-16-14-29(15-17-30)18-8-2-1-3-9-18/h1-13H,14-17H2
InChIKey 
XYBQFJVUIVFOEO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Query
CHEMBL1445776
Homolog
P54149

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_31612.

PDB 6

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 6

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)